Molecule ID: mol4972
SMILES: Nc1cccc2nc3ccccc3cc12
InChI: InChI=1S/C13H10N2/c14-11-5-3-7-13-10(11)8-9-4-1-2-6-12(9)15-13/h1-8H,14H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.60 | AttenGpKa training set | 2 » 1 |
| 6.00 | IUPAC digitized pKa | 1 » 0 |
| 6.00 | OCHEM | 1 » 0 |
| 6.00 | QSARToolbox | 1 » 0 |
| 6.04 | QSARToolbox | 1 » 0 |
| 6.04 | Datawarrior | 1 » 0 |
| 6.04 | OCHEM | 1 » 0 |
| 6.04 | AttenGpKa training set | 1 » 0 |